LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
  using 1 OpenMP thread(s) per MPI task
# REBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.airebo
  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
  1 by 1 by 4 MPI processor grid
  reading atoms ...
  60 atoms
  read_data CPU = 0.000682831 secs

replicate	    17 16 2
  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
  2 by 2 by 1 MPI processor grid
  32640 atoms
  replicate CPU = 0.00221777 secs

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    rebo
pair_coeff	    * * CH.rebo C H
Reading potential file CH.rebo with DATE: 2018-7-3

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 22 21 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair rebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -138442.83            0   -137177.16    2463.0748 
      10    179.37985   -137931.27            0   -137174.48    15655.936 
      20    206.87654   -138046.99            0   -137174.19   -24042.627 
      30    150.80122   -137807.43            0   -137171.21   -16524.118 
      40    173.24945   -137902.35            0   -137171.42   -5716.9119 
      50    151.80455   -137812.36            0   -137171.91    3480.4584 
      60    199.08777   -138013.82            0   -137173.88    17881.372 
      70    217.85748   -138093.86            0   -137174.73   -12270.999 
      80    202.37482   -138029.39            0   -137175.59   -7622.7319 
      90    194.90628   -137997.05            0   -137174.75   -32267.471 
     100    185.17818   -137954.51            0   -137173.26   -6901.7499 
Loop time of 6.35645 on 4 procs for 100 steps with 32640 atoms

Performance: 0.680 ns/day, 35.314 hours/ns, 15.732 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4335     | 4.5041     | 4.56       |   2.1 | 70.86
Neigh   | 1.5332     | 1.5919     | 1.6466     |   3.6 | 25.04
Comm    | 0.098299   | 0.20854    | 0.26277    |  14.2 |  3.28
Output  | 0.0011072  | 0.0018047  | 0.0037503  |   2.6 |  0.03
Modify  | 0.028811   | 0.030358   | 0.031516   |   0.6 |  0.48
Other   |            | 0.01977    |            |       |  0.31

Nlocal:    8160 ave 8163 max 8157 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost:    11605.8 ave 11615 max 11593 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  1.22553e+06 ave 1.22735e+06 max 1.22455e+06 min
Histogram: 2 0 0 1 0 0 0 0 0 1

Total # of neighbors = 4902134
Ave neighs/atom = 150.188
Neighbor list builds = 9
Dangerous builds = 0
Total wall time: 0:00:06
